2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine

C26H31FN2O2S — CID 58125592

IUPAC2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=C(F)C(c3ccccn3)=C(c3ccccn3)C2)CC1
InChIInChI=1S/C26H31FN2O2S/c1-26(2,3)32(30,31)17-18-10-12-19(13-11-18)20-16-21(22-8-4-6-14-28-22)24(25(20)27)23-9-5-7-15-29-23/h4-9,14-15,18-19H,10-13,16-17H2,1-3H3
InChIKeyKTPMXIHYAPFQFT-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.03
Rot. Bonds5

About 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine

2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine (PubChem CID 58125592) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine.

Molecular Properties

Compound Name2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine
PubChem CID58125592
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=C(F)C(c3ccccn3)=C(c3ccccn3)C2)CC1
InChIInChI=1S/C26H31FN2O2S/c1-26(2,3)32(30,31)17-18-10-12-19(13-11-18)20-16-21(22-8-4-6-14-28-22)24(25(20)27)23-9-5-7-15-29-23/h4-9,14-15,18-19H,10-13,16-17H2,1-3H3
InChIKeyKTPMXIHYAPFQFT-UHFFFAOYSA-N
XLogP6.03
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine?
The IUPAC name of 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine (CID 58125592) is 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine.
What is the SMILES notation for 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine?
The canonical SMILES for 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=C(F)C(c3ccccn3)=C(c3ccccn3)C2)CC1.
What is the InChIKey of 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine?
The InChIKey is KTPMXIHYAPFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c1-26(2,3)32(30,31)17-18-10-12-19(13-11-18)20-16-21(22-8-4-6-14-28-22)24(25(20)27)23-9-5-7-15-29-23/h4-9,14-15,18-19H,10-13,16-17H2,1-3H3.
What are the key properties of 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine?
2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine has a molecular weight of 454.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-fluoro-2-pyridin-2-ylcyclopenta-1,3-dien-1-yl]pyridine is sourced from PubChem (CID 58125592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).